1-[6-[[4-(4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]methyl]-3-pyridinyl]piperidin-4-ol

C27H29F2N5O2 — CID 157187465

IUPAC1-[6-[[4-(4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]methyl]-3-pyridinyl]piperidin-4-ol
SMILESOC1CCN(c2ccc(Cc3ncc(F)c(-c4cc(F)c5c(c4)N(C4CCC4)CCO5)n3)nc2)CC1
InChIInChI=1S/C27H29F2N5O2/c28-22-12-17(13-24-27(22)36-11-10-34(24)19-2-1-3-19)26-23(29)16-31-25(32-26)14-18-4-5-20(15-30-18)33-8-6-21(35)7-9-33/h4-5,12-13,15-16,19,21,35H,1-3,6-11,14H2
InChIKeyQSHQXUNDEFAZGA-UHFFFAOYSA-N
MW493.56 g/mol
LogP4.12
Rot. Bonds5

About 1-[6-[[4-(4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]methyl]-3-pyridinyl]piperidin-4-ol

1-[6-[[4-(4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]methyl]-3-pyridinyl]piperidin-4-ol (PubChem CID 157187465) has the molecular formula C27H29F2N5O2 and a molecular weight of 493.56 g/mol. Its IUPAC name is 1-[6-[[4-(4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]methyl]-3-pyridinyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[6-[[4-(4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]methyl]-3-pyridinyl]piperidin-4-ol
PubChem CID157187465
Molecular FormulaC27H29F2N5O2
Molecular Weight493.56 g/mol
Exact Mass493.23
IUPAC Name1-[6-[[4-(4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]methyl]-3-pyridinyl]piperidin-4-ol
SMILESOC1CCN(c2ccc(Cc3ncc(F)c(-c4cc(F)c5c(c4)N(C4CCC4)CCO5)n3)nc2)CC1
InChIInChI=1S/C27H29F2N5O2/c28-22-12-17(13-24-27(22)36-11-10-34(24)19-2-1-3-19)26-23(29)16-31-25(32-26)14-18-4-5-20(15-30-18)33-8-6-21(35)7-9-33/h4-5,12-13,15-16,19,21,35H,1-3,6-11,14H2
InChIKeyQSHQXUNDEFAZGA-UHFFFAOYSA-N
XLogP4.12
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[6-[[4-(4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]methyl]-3-pyridinyl]piperidin-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(4-cyclopentyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1-(4-morpholin-4-ylphenyl)ethanone
CID 167532435
6-(2-chloro-5-fluoropyrimidin-4-yl)-4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazine
CID 139390078
8-fluoro-6-[5-fluoro-2-[(5-morpholin-4-yl-2-pyridinyl)methyl]pyrimidin-4-yl]-4-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazine
CID 158116281
2,8-difluoro-6-[5-fluoro-2-[[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
CID 158947227
6-[2-[[5-(2,7-diazaspiro[3.5]nonan-2-yl)-2-pyridinyl]methyl]-5-fluoropyrimidin-4-yl]-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
CID 167698710
4-(4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoropyrimidin-2-amine
CID 139410036
4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]pyrazol-1-yl]cyclohexan-1-ol
CID 157392195
6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-N-methyl-N-(oxolan-3-yl)pyridin-3-amine
CID 157133144
1-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-phenyl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]phenyl]-N,N-dimethylpiperidin-4-amine
CID 158481621
1-[[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]methyl]-3-methylpyrrolidin-3-ol
CID 167589920
8-fluoro-6-[5-fluoro-2-[[5-(4-methylpiperazin-1-yl)-1-benzofuran-2-yl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
CID 167706227
8-fluoro-6-[5-fluoro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-4-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazine
CID 159855151

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[4-(4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]methyl]-3-pyridinyl]piperidin-4-ol?
The IUPAC name of 1-[6-[[4-(4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]methyl]-3-pyridinyl]piperidin-4-ol (CID 157187465) is 1-[6-[[4-(4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]methyl]-3-pyridinyl]piperidin-4-ol.
What is the SMILES notation for 1-[6-[[4-(4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]methyl]-3-pyridinyl]piperidin-4-ol?
The canonical SMILES for 1-[6-[[4-(4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]methyl]-3-pyridinyl]piperidin-4-ol is OC1CCN(c2ccc(Cc3ncc(F)c(-c4cc(F)c5c(c4)N(C4CCC4)CCO5)n3)nc2)CC1.
What is the InChIKey of 1-[6-[[4-(4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]methyl]-3-pyridinyl]piperidin-4-ol?
The InChIKey is QSHQXUNDEFAZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N5O2/c28-22-12-17(13-24-27(22)36-11-10-34(24)19-2-1-3-19)26-23(29)16-31-25(32-26)14-18-4-5-20(15-30-18)33-8-6-21(35)7-9-33/h4-5,12-13,15-16,19,21,35H,1-3,6-11,14H2.
What are the key properties of 1-[6-[[4-(4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]methyl]-3-pyridinyl]piperidin-4-ol?
1-[6-[[4-(4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]methyl]-3-pyridinyl]piperidin-4-ol has a molecular weight of 493.56 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[4-(4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]methyl]-3-pyridinyl]piperidin-4-ol is sourced from PubChem (CID 157187465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).